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PUBCHEM-ZINC06037710

 MMsINC code: MMs03507782
Type: Ionized
Formula: C7H18N2+2
SMILES:   [NH3+]C1CC([NH3+])CCC1C
InChI:   InChI=1/C7H16N2/c1-5-2-3-6(8)4-7(5)9/h5-7H,2-4,8-9H2,1H3/p+2/t5-,6+,7-/m0/s1

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Potential Energy
Epot(MMFF94)=27.5178 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 130.235 g/mol  logS: -0.08217  SlogP: -0.9726  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.257177  Sterimol/B1: 2.57021  Sterimol/B2: 2.86149  Sterimol/B3: 3.82136
  Sterimol/B4: 5.2093  Sterimol/L: 9.187 
 
 Surface and Volume Properties
  Accessible surface: 329.832  Positive charged surface: 293.921  Negative charged surface: 35.9109  Volume: 152.25
  Hydrophobic surface: 193.021  Hydrophilic surface: 136.811
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  Chiral centers: 3
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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MMs03507781
PUBCHEM-ZINC06037710